USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.197 X(o=-0.2,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.599 2.366 5.022 1.00 0.00 N ATOM 42 CA PRO A 3 27.999 1.125 4.514 1.00 0.00 C ATOM 43 C PRO A 3 26.528 1.296 4.137 1.00 0.00 C ATOM 44 O PRO A 3 25.679 1.512 5.006 1.00 0.00 O ATOM 45 CB PRO A 3 28.134 0.140 5.681 1.00 0.00 C ATOM 46 CG PRO A 3 28.425 0.974 6.882 1.00 0.00 C ATOM 47 CD PRO A 3 29.133 2.200 6.382 1.00 0.00 C ATOM 0 HA PRO A 3 28.493 0.792 3.602 1.00 0.00 H new ATOM 0 HB2 PRO A 3 27.218 -0.435 5.816 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.935 -0.576 5.498 1.00 0.00 H new ATOM 0 HG2 PRO A 3 27.505 1.241 7.402 1.00 0.00 H new ATOM 0 HG3 PRO A 3 29.046 0.429 7.593 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.923 3.069 7.006 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.215 2.066 6.376 1.00 0.00 H new ATOM 55 N PRO A 4 26.204 1.201 2.831 1.00 0.00 N ATOM 56 CA PRO A 4 24.833 1.343 2.347 1.00 0.00 C ATOM 57 C PRO A 4 24.034 0.045 2.465 1.00 0.00 C ATOM 58 O PRO A 4 24.539 -1.036 2.155 1.00 0.00 O ATOM 59 CB PRO A 4 25.030 1.723 0.882 1.00 0.00 C ATOM 60 CG PRO A 4 26.304 1.054 0.489 1.00 0.00 C ATOM 61 CD PRO A 4 27.177 1.029 1.721 1.00 0.00 C ATOM 0 HA PRO A 4 24.263 2.072 2.923 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.197 1.381 0.268 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.095 2.804 0.758 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.115 0.043 0.128 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.792 1.596 -0.321 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.724 0.090 1.807 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.917 1.829 1.706 1.00 0.00 H new ATOM 69 N SER A 5 22.786 0.167 2.918 1.00 0.00 N ATOM 70 CA SER A 5 21.892 -0.983 3.065 1.00 0.00 C ATOM 71 C SER A 5 21.784 -1.787 1.766 1.00 0.00 C ATOM 72 O SER A 5 22.075 -2.984 1.744 1.00 0.00 O ATOM 73 CB SER A 5 20.498 -0.520 3.503 1.00 0.00 C ATOM 74 OG SER A 5 20.523 0.023 4.813 1.00 0.00 O ATOM 0 H SER A 5 22.369 1.057 3.191 1.00 0.00 H new ATOM 0 HA SER A 5 22.318 -1.632 3.830 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.125 0.228 2.804 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.806 -1.361 3.469 1.00 0.00 H new ATOM 0 HG SER A 5 19.621 0.311 5.065 1.00 0.00 H new ATOM 80 N ASP A 6 21.363 -1.119 0.687 1.00 0.00 N ATOM 81 CA ASP A 6 21.249 -1.756 -0.626 1.00 0.00 C ATOM 82 C ASP A 6 22.424 -2.698 -0.887 1.00 0.00 C ATOM 83 O ASP A 6 23.580 -2.346 -0.645 1.00 0.00 O ATOM 84 CB ASP A 6 21.167 -0.698 -1.729 1.00 0.00 C ATOM 85 CG ASP A 6 20.897 -1.305 -3.094 1.00 0.00 C ATOM 86 OD1 ASP A 6 20.813 -2.548 -3.183 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.771 -0.537 -4.070 1.00 0.00 O1- ATOM 0 H ASP A 6 21.095 -0.135 0.699 1.00 0.00 H new ATOM 0 HA ASP A 6 20.332 -2.346 -0.632 1.00 0.00 H new ATOM 0 HB2 ASP A 6 20.377 0.014 -1.488 1.00 0.00 H new ATOM 0 HB3 ASP A 6 22.102 -0.138 -1.762 1.00 0.00 H new ATOM 105 N ALA A 8 23.652 -3.820 -3.767 1.00 0.00 N ATOM 106 CA ALA A 8 24.514 -3.397 -4.872 1.00 0.00 C ATOM 107 C ALA A 8 25.651 -2.503 -4.380 1.00 0.00 C ATOM 108 O ALA A 8 26.829 -2.817 -4.575 1.00 0.00 O ATOM 109 CB ALA A 8 23.699 -2.684 -5.944 1.00 0.00 C ATOM 0 HA ALA A 8 24.958 -4.291 -5.309 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.357 -2.377 -6.757 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.936 -3.360 -6.330 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.221 -1.805 -5.513 1.00 0.00 H new ATOM 115 N ALA A 9 25.292 -1.394 -3.730 1.00 0.00 N ATOM 116 CA ALA A 9 26.278 -0.401 -3.312 1.00 0.00 C ATOM 117 C ALA A 9 27.186 -0.954 -2.214 1.00 0.00 C ATOM 118 O ALA A 9 28.347 -0.555 -2.109 1.00 0.00 O ATOM 119 CB ALA A 9 25.590 0.871 -2.842 1.00 0.00 C ATOM 0 H ALA A 9 24.329 -1.163 -3.483 1.00 0.00 H new ATOM 0 HA ALA A 9 26.899 -0.162 -4.175 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.341 1.599 -2.535 1.00 0.00 H new ATOM 0 HB2 ALA A 9 24.995 1.285 -3.656 1.00 0.00 H new ATOM 0 HB3 ALA A 9 24.940 0.642 -1.998 1.00 0.00 H new ATOM 125 N TYR A 10 26.658 -1.880 -1.406 1.00 0.00 N ATOM 126 CA TYR A 10 27.427 -2.472 -0.311 1.00 0.00 C ATOM 127 C TYR A 10 28.665 -3.200 -0.848 1.00 0.00 C ATOM 128 O TYR A 10 29.708 -3.222 -0.192 1.00 0.00 O ATOM 129 CB TYR A 10 26.557 -3.436 0.504 1.00 0.00 C ATOM 130 CG TYR A 10 27.139 -3.773 1.860 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.200 -2.818 2.868 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.631 -5.043 2.131 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.737 -3.119 4.105 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.168 -5.352 3.366 1.00 0.00 C ATOM 135 CZ TYR A 10 28.220 -4.387 4.349 1.00 0.00 C ATOM 136 OH TYR A 10 28.756 -4.691 5.579 1.00 0.00 O ATOM 0 H TYR A 10 25.705 -2.233 -1.491 1.00 0.00 H new ATOM 0 HA TYR A 10 27.757 -1.665 0.344 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.570 -2.995 0.640 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.419 -4.357 -0.063 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.821 -1.824 2.681 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.593 -5.802 1.364 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.778 -2.365 4.877 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.545 -6.345 3.560 1.00 0.00 H new ATOM 0 HH TYR A 10 29.049 -5.626 5.586 1.00 0.00 H new ATOM 146 N ALA A 11 28.542 -3.783 -2.045 1.00 0.00 N ATOM 147 CA ALA A 11 29.642 -4.519 -2.663 1.00 0.00 C ATOM 148 C ALA A 11 30.765 -3.569 -3.075 1.00 0.00 C ATOM 149 O ALA A 11 31.921 -3.767 -2.698 1.00 0.00 O ATOM 150 CB ALA A 11 29.145 -5.313 -3.863 1.00 0.00 C ATOM 0 H ALA A 11 27.689 -3.757 -2.603 1.00 0.00 H new ATOM 0 HA ALA A 11 30.041 -5.218 -1.928 1.00 0.00 H new ATOM 0 HB1 ALA A 11 29.978 -5.855 -4.311 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.383 -6.022 -3.540 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.718 -4.631 -4.599 1.00 0.00 H new ATOM 156 N GLN A 12 30.412 -2.527 -3.837 1.00 0.00 N ATOM 157 CA GLN A 12 31.392 -1.535 -4.282 1.00 0.00 C ATOM 158 C GLN A 12 32.039 -0.854 -3.076 1.00 0.00 C ATOM 159 O GLN A 12 33.239 -0.573 -3.080 1.00 0.00 O ATOM 160 CB GLN A 12 30.730 -0.488 -5.184 1.00 0.00 C ATOM 161 CG GLN A 12 31.678 0.138 -6.196 1.00 0.00 C ATOM 162 CD GLN A 12 32.677 1.089 -5.560 1.00 0.00 C ATOM 163 OE1 GLN A 12 32.298 2.105 -4.975 1.00 0.00 O ATOM 164 NE2 GLN A 12 33.962 0.765 -5.668 1.00 0.00 N ATOM 0 H GLN A 12 29.459 -2.351 -4.156 1.00 0.00 H new ATOM 0 HA GLN A 12 32.164 -2.048 -4.856 1.00 0.00 H new ATOM 0 HB2 GLN A 12 29.900 -0.953 -5.717 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.307 0.300 -4.561 1.00 0.00 H new ATOM 0 HG2 GLN A 12 32.218 -0.652 -6.718 1.00 0.00 H new ATOM 0 HG3 GLN A 12 31.098 0.676 -6.945 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.234 -0.086 -6.161 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.676 1.367 -5.258 1.00 0.00 H new ATOM 173 N TRP A 13 31.233 -0.611 -2.038 1.00 0.00 N ATOM 174 CA TRP A 13 31.709 0.014 -0.806 1.00 0.00 C ATOM 175 C TRP A 13 32.886 -0.778 -0.233 1.00 0.00 C ATOM 176 O TRP A 13 33.915 -0.203 0.121 1.00 0.00 O ATOM 177 CB TRP A 13 30.565 0.084 0.211 1.00 0.00 C ATOM 178 CG TRP A 13 30.937 0.719 1.516 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.075 2.052 1.775 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.206 0.041 2.745 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.415 2.242 3.093 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.502 1.021 3.709 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.226 -1.304 3.122 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.813 0.699 5.028 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.536 -1.624 4.430 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.825 -0.626 5.370 1.00 0.00 C ATOM 0 H TRP A 13 30.239 -0.841 -2.030 1.00 0.00 H new ATOM 0 HA TRP A 13 32.050 1.026 -1.025 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.738 0.642 -0.228 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.202 -0.926 0.402 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.937 2.841 1.051 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.576 3.145 3.540 1.00 0.00 H new ATOM 0 HE3 TRP A 13 31.003 -2.080 2.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 32.036 1.467 5.754 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.556 -2.661 4.733 1.00 0.00 H new ATOM 0 HH2 TRP A 13 32.062 -0.908 6.385 1.00 0.00 H new ATOM 197 N LEU A 14 32.729 -2.105 -0.170 1.00 0.00 N ATOM 198 CA LEU A 14 33.782 -2.988 0.334 1.00 0.00 C ATOM 199 C LEU A 14 35.023 -2.904 -0.556 1.00 0.00 C ATOM 200 O LEU A 14 36.150 -2.847 -0.062 1.00 0.00 O ATOM 201 CB LEU A 14 33.294 -4.441 0.376 1.00 0.00 C ATOM 202 CG LEU A 14 32.206 -4.754 1.405 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.650 -6.149 1.167 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.750 -4.636 2.822 1.00 0.00 C ATOM 0 H LEU A 14 31.881 -2.590 -0.463 1.00 0.00 H new ATOM 0 HA LEU A 14 34.036 -2.663 1.343 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.918 -4.706 -0.612 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.150 -5.085 0.575 1.00 0.00 H new ATOM 0 HG LEU A 14 31.402 -4.027 1.289 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.876 -6.363 1.904 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.223 -6.204 0.166 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.452 -6.881 1.260 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.958 -4.863 3.536 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.572 -5.339 2.956 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.110 -3.621 2.990 1.00 0.00 H new ATOM 216 N ALA A 15 34.796 -2.901 -1.873 1.00 0.00 N ATOM 217 CA ALA A 15 35.880 -2.829 -2.854 1.00 0.00 C ATOM 218 C ALA A 15 36.696 -1.542 -2.710 1.00 0.00 C ATOM 219 O ALA A 15 37.900 -1.533 -2.971 1.00 0.00 O ATOM 220 CB ALA A 15 35.316 -2.940 -4.265 1.00 0.00 C ATOM 0 H ALA A 15 33.864 -2.948 -2.285 1.00 0.00 H new ATOM 0 HA ALA A 15 36.553 -3.666 -2.666 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.130 -2.885 -4.988 1.00 0.00 H new ATOM 0 HB2 ALA A 15 34.796 -3.892 -4.375 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.617 -2.122 -4.443 1.00 0.00 H new ATOM 226 N ASP A 16 36.035 -0.458 -2.295 1.00 0.00 N ATOM 227 CA ASP A 16 36.704 0.833 -2.119 1.00 0.00 C ATOM 228 C ASP A 16 37.438 0.924 -0.773 1.00 0.00 C ATOM 229 O ASP A 16 38.101 1.925 -0.494 1.00 0.00 O ATOM 230 CB ASP A 16 35.692 1.979 -2.236 1.00 0.00 C ATOM 231 CG ASP A 16 36.122 3.030 -3.241 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.121 3.733 -2.977 1.00 0.00 O ATOM 233 OD2 ASP A 16 35.460 3.150 -4.292 1.00 0.00 O1- ATOM 0 H ASP A 16 35.039 -0.449 -2.075 1.00 0.00 H new ATOM 0 HA ASP A 16 37.448 0.920 -2.911 1.00 0.00 H new ATOM 0 HB2 ASP A 16 34.723 1.576 -2.529 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.561 2.446 -1.260 1.00 0.00 H new